8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione

C22H21BrClN6O4+ — CID 136817615

IUPAC8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCOc1cc(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2Cc2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C22H20BrClN6O4/c1-28-19-17(20(32)29(2)22(28)33)30(11-12-4-6-14(24)7-5-12)21(26-19)27-25-10-13-8-15(23)18(31)16(9-13)34-3/h4-10,17H,11H2,1-3H3,(H,25,31)/p+1
InChIKeyLXCCFVYRLQBNET-UHFFFAOYSA-O
MW548.81 g/mol
LogP1.97
Rot. Bonds5

About 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione

8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione (PubChem CID 136817615) has the molecular formula C22H21BrClN6O4+ and a molecular weight of 548.81 g/mol. Its IUPAC name is 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
PubChem CID136817615
Molecular FormulaC22H21BrClN6O4+
Molecular Weight548.81 g/mol
Exact Mass547.05
IUPAC Name8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
SMILESCOc1cc(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2Cc2ccc(Cl)cc2)cc(Br)c1O
InChIInChI=1S/C22H20BrClN6O4/c1-28-19-17(20(32)29(2)22(28)33)30(11-12-4-6-14(24)7-5-12)21(26-19)27-25-10-13-8-15(23)18(31)16(9-13)34-3/h4-10,17H,11H2,1-3H3,(H,25,31)/p+1
InChIKeyLXCCFVYRLQBNET-UHFFFAOYSA-O
XLogP1.97
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione (CID 136817615) is 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione is COc1cc(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2Cc2ccc(Cl)cc2)cc(Br)c1O.
What is the InChIKey of 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
The InChIKey is LXCCFVYRLQBNET-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrClN6O4/c1-28-19-17(20(32)29(2)22(28)33)30(11-12-4-6-14(24)7-5-12)21(26-19)27-25-10-13-8-15(23)18(31)16(9-13)34-3/h4-10,17H,11H2,1-3H3,(H,25,31)/p+1.
What are the key properties of 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione?
8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione has a molecular weight of 548.81 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 136817615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).